Structure Database (LMSD)

Common Name
Quercetin 3-(6''''-feruloylglucosyl)-(1->2)-galactosyl-(1->2)-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112265
Formula
C43H48O25
Exact Mass
Calculate m/z
964.248475
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
AZGSHRDQKXNYSL-XVVDWLNNSA-N
InChi (Click to copy)
InChI=1S/C43H48O25/c1-60-22-8-15(2-5-19(22)48)3-7-27(51)61-14-26-31(54)33(56)36(59)41(65-26)67-39-34(57)29(52)25(13-45)64-43(39)68-40-35(58)30(53)24(12-44)63-42(40)66-38-32(55)28-21(50)10-17(46)11-23(28)62-37(38)16-4-6-18(47)20(49)9-16/h2-11,24-26,29-31,33-36,39-50,52-54,56-59H,12-14H2,1H3/b7-3+/t24-,25-,26-,29+,30-,31-,33+,34+,35+,36-,39-,40-,41+,42+,43+/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)/C=C/C5C=CC(O)=C(OC)C=5)O4)[C@@H](O)[C@@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FACGS0112
PubChem CID
101936028

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 7
Aromatic Rings 4
Rotatable Bonds 15
Van der Waals Molecular Volume 807.77
Topological Polar Surface Area 410.55
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 25
logP 3.14
Molar Refractivity 231.07

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Created at
-
Updated at
4th Jan 2022